N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide

C27H26N4O4 — CID 19655856

IUPACN-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2N=C(C)/C(=C\c3ccc(OCC(O)Nc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-18-25(27(34)31(30-18)23-12-10-22(11-13-23)28-19(2)32)16-20-8-14-24(15-9-20)35-17-26(33)29-21-6-4-3-5-7-21/h3-16,26,29,33H,17H2,1-2H3,(H,28,32)/b25-16+
InChIKeyZCUCHZUAMVINFU-PCLIKHOPSA-N
MW470.53 g/mol
LogP4.26
Rot. Bonds8

About N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide

N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide (PubChem CID 19655856) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide
PubChem CID19655856
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2N=C(C)/C(=C\c3ccc(OCC(O)Nc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-18-25(27(34)31(30-18)23-12-10-22(11-13-23)28-19(2)32)16-20-8-14-24(15-9-20)35-17-26(33)29-21-6-4-3-5-7-21/h3-16,26,29,33H,17H2,1-2H3,(H,28,32)/b25-16+
InChIKeyZCUCHZUAMVINFU-PCLIKHOPSA-N
XLogP4.26
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
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(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5135736
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide (CID 19655856) is N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2N=C(C)/C(=C\c3ccc(OCC(O)Nc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide?
The InChIKey is ZCUCHZUAMVINFU-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-18-25(27(34)31(30-18)23-12-10-22(11-13-23)28-19(2)32)16-20-8-14-24(15-9-20)35-17-26(33)29-21-6-4-3-5-7-21/h3-16,26,29,33H,17H2,1-2H3,(H,28,32)/b25-16+.
What are the key properties of N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide?
N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 19655856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).